Theoretical studies on the geometry, vibrational frequencies and electronic properties of [X(OH)₆Mo₆O₁₈]^4−/3− (X = Fe^II/C

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• 作者：M.H. Alizadeh ; A.R. Salimi
• 关键词：Anderson-type ; Polyoxometalates ; DFT ; Vibrational frequencies ; Electronic properties
• 刊名：Journal of Molecular Structure ; THEOCHEM
• 出版年：2007
• 期刊代码：63_01661280
• 类别：ch
• 出版时间：14 May 2007
• 卷：809
• 期：1-3
• 页码：1-10
• 文件大小：720 K

摘要

The geometry parameters of [Fe^II(OH)₆Mo₆O₁₈]⁴⁻ and [Co^III(OH)₆Mo₆O₁₈]³⁻ as protonated form of Anderson-type anions have been investigated at the level of density functional theory, using B3LYP and ab initio Hartree–Fock (HF) methods. The effect of basis sets has been investigated using four basis sets. Based on optimized structures, vibrational frequencies calculations have been done. The agreement between reported experimental data and theoretical values is, in general, good.

Also electronic properties of protonated form have been investigated for [Al^III(OH)₆Mo₆O₁₈]³⁻ with the other title anions which suggested the [(X(OH)₆)ⁿ⁻@M₆O₁₈] general formula to describe the anionic subunit X(OH)₆ surrounded by M₆O₁₈ neutral ring.